2,7-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 390914
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCCN1CC(CC1)c1ccccc1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-15-12-20-23-19(13-16(2)26(20)24-15)21(27)22-9-11-25-10-8-18(14-25)17-6-4-3-5-7-17/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,22,27)
• InChIKey: AFEBUEKEYDACIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 2,7-dimethyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.161997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28331488
• LogD (pH = 7.4): 1.4909236
• Log P: 2.3672895
• 摩尔折射率: 117.2446 cm^3
• 极化性: 40.115036 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.51
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5